From 5fee067556c329f1cd2f49ec86bd98e021fd6bef Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Tue, 31 Mar 2020 14:38:23 -0500 Subject: [PATCH] escape newline in nexus script --- src/utils_complex/generate_pyscf_twists.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils_complex/generate_pyscf_twists.py b/src/utils_complex/generate_pyscf_twists.py index 0f05d52a..ba29a59f 100644 --- a/src/utils_complex/generate_pyscf_twists.py +++ b/src/utils_complex/generate_pyscf_twists.py @@ -115,7 +115,7 @@ for i in range(len(allkpts)): #end if with open('e_scf','w') as ener: - ener.write('%s\n' % (e_scf)) + ener.write('%s\\n' % (e_scf)) print('e_scf',e_scf) #title="S8-twist%s"%i